ChemSpider 2D Image | (4-ISOPROPYL-BENZYL)(TETRAHYDROFURAN-2-YL-METHYL)AMINE | C15H23NO

(4-ISOPROPYL-BENZYL)(TETRAHYDROFURAN-2-YL-METHYL)AMINE

  • Molecular FormulaC15H23NO
  • Average mass233.349 Da
  • Monoisotopic mass233.177963 Da
  • ChemSpider ID2403055

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4-ISOPROPYL-BENZYL)(TETRAHYDROFURAN-2-YL-METHYL)AMINE
[(OXOLAN-2-YL)METHYL]({[4-(PROPAN-2-YL)PHENYL]METHYL})AMINE
1-(4-Isopropylphenyl)-N-(tetrahydro-2-furanylmethyl)methanamin [German] [ACD/IUPAC Name]
1-(4-Isopropylphenyl)-N-(tetrahydro-2-furanylmethyl)methanamine [ACD/IUPAC Name]
1-(4-Isopropylphényl)-N-(tétrahydro-2-furanylméthyl)méthanamine [French] [ACD/IUPAC Name]
1-(4-Isopropylphenyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine
2-Furanmethanamine, tetrahydro-N-[[4-(1-methylethyl)phenyl]methyl]- [ACD/Index Name]
436096-82-1 [RN]
Tetrahydro-N-[[4-(1-methylethyl)phenyl]methyl]-2-furanmethanamine
(4-isopropylbenzyl)(tetrahydro-2-furanylmethyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD03446308 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 336.0±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 142.6±10.4 °C
    Index of Refraction: 1.517
    Molar Refractivity: 71.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.17
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 16.20
    ACD/KOC (pH 7.4): 108.44
    Polar Surface Area: 21 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 236.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000144  (Modified Grain method)
    Subcooled liquid VP: 0.000571 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  297.2
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  688.73 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -6.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4976
   Biowin2 (Non-Linear Model)     :   0.1143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1419
   Biowin6 (MITI Non-Linear Model):   0.0504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1680
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0761 Pa (0.000571 mm Hg)
  Log Koa (Koawin est  ): 10.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94E-005 
       Octanol/air (Koa) model:  0.0049 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00142 
       Mackay model           :  0.00314 
       Octanol/air (Koa) model:  0.282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8962 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3159
      Log Koc:  3.500 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.005 (BCF = 101.2)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.253E+005  hours   (9387 days)
    Half-Life from Model Lake : 2.458E+006  hours   (1.024E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0228          2.34         1000       
   Water     13              900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.967           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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